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AURORAFEINCHEMIE-ZINC06731935

 MMsINC code: MMs00479992
Type: Neutral
Formula: C23H21N3O
SMILES:   O=C1C2=C(Nc3[nH]nc(c3C2c2ccc(cc2)C)-c2ccccc2)CCC1
InChI:   InChI=1/C23H21N3O/c1-14-10-12-15(13-11-14)19-20-17(8-5-9-18(20)27)24-23-21(19)22(25-26-23)16-6-3-2-4-7-16/h2-4,6-7,10-13,19H,5,8-9H2,1H3,(H2,24,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=88.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.65083  SlogP: 4.94962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263574  Sterimol/B1: 2.09315  Sterimol/B2: 3.62551  Sterimol/B3: 5.4061
  Sterimol/B4: 9.43982  Sterimol/L: 14.4175 
 
 Surface and Volume Properties
  Accessible surface: 589.832  Positive charged surface: 377.199  Negative charged surface: 212.634  Volume: 349.125
  Hydrophobic surface: 482.233  Hydrophilic surface: 107.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.